2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide

C26H33N3O5 — CID 58910000

IUPAC2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H33N3O5/c1-7-33-21-11-16-13-29(24(27)17(16)12-18(21)25(32)28-6)14-20(30)15-9-19(26(3,4)5)23(31)22(10-15)34-8-2/h9-12,27,31H,7-8,13-14H2,1-6H3,(H,28,32)/b27-24-
InChIKeyZMGCDUJETFYEPF-PNHLSOANSA-N
MW467.57 g/mol
LogP3.87
Rot. Bonds8

About 2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide

2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 58910000) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
PubChem CID58910000
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H33N3O5/c1-7-33-21-11-16-13-29(24(27)17(16)12-18(21)25(32)28-6)14-20(30)15-9-19(26(3,4)5)23(31)22(10-15)34-8-2/h9-12,27,31H,7-8,13-14H2,1-6H3,(H,28,32)/b27-24-
InChIKeyZMGCDUJETFYEPF-PNHLSOANSA-N
XLogP3.87
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The IUPAC name of 2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 58910000) is 2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.
What is the SMILES notation for 2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The canonical SMILES for 2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCC)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The InChIKey is ZMGCDUJETFYEPF-PNHLSOANSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-7-33-21-11-16-13-29(24(27)17(16)12-18(21)25(32)28-6)14-20(30)15-9-19(26(3,4)5)23(31)22(10-15)34-8-2/h9-12,27,31H,7-8,13-14H2,1-6H3,(H,28,32)/b27-24-.
What are the key properties of 2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 58910000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).